Compound Detail

CHEMBL4592929

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O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2cccc(Br)c2)cc1)NO

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4592929
Phase	Preclinical
Structure Type	MOL
InChI Key	HGEIBVWWHNNUQS-JLHYYAGUSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

547.4

MW (Da)

4.43

ALogP

HBA

HBD

123.3

PSA (Å²)

0.13

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 12 meas. best 9.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase 1 CHEMBL325	IC50	9.04	9.04	0.9	1
Histone deacetylase CHEMBL2093865	IC50	7.11	7.11	77.0	1
Histone deacetylase 8 CHEMBL3192	IC50	6.55	6.55	281.1	1
U-937 CHEMBL612794	IC50	5.88	5.88	1310.0	1
HT-29 CHEMBL384	IC50	5.71	5.71	1940.0	1
PC-3 CHEMBL390	IC50	5.7	5.7	2000.0	1
HEL CHEMBL613888	IC50	5.59	5.59	2590.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.52	5.52	3043.0	1
Unchecked CHEMBL612545	IC50	5.5	5.5	3200.0	1
HeLa CHEMBL399	IC50	5.49	5.49	3260.0	1
Histone deacetylase 11 CHEMBL3310	IC50	5.4	5.4	3962.0	1
K562 CHEMBL385	IC50	5.18	5.18	6630.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase 1	IC50	=	0.9177	nM	9.04	Inhibition of HDAC1 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr...	30879863
Histone deacetylase	IC50	=	77.0	nM	7.11	Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substr...	30879863
Histone deacetylase 8	IC50	=	281.1	nM	6.55	Inhibition of HDAC8 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr...	30879863
U-937	IC50	=	1310.0	nM	5.88	Antiproliferative activity against human U937 cells after 48 hrs by MTT assay	30879863
HT-29	IC50	=	1940.0	nM	5.71	Antiproliferative activity against human HT-29 cells after 48 hrs by MTT assay	30879863
PC-3	IC50	=	2000.0	nM	5.7	Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay	30879863
HEL	IC50	=	2590.0	nM	5.59	Antiproliferative activity against human HEL cells after 48 hrs by MTT assay	30879863
Histone deacetylase 6	IC50	=	3043.0	nM	5.52	Inhibition of HDAC6 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate pr...	30879863
Unchecked	IC50	=	3200.0	nM	5.5	Antiproliferative activity against human SK-N-BE(2) cells after 48 hrs by MTT as...	30879863
HeLa	IC50	=	3260.0	nM	5.49	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	30879863
Histone deacetylase 11	IC50	=	3962.0	nM	5.4	Inhibition of HDAC11 (unknown origin) using Ac-Leu-GlyLys(Ac)-AMC as substrate p...	30879863
K562	IC50	=	6630.0	nM	5.18	Antiproliferative activity against human K562 cells after 48 hrs by MTT assay	30879863

PubMed	DOI	Target Context	# Activities
30879863	10.1016/j.bmc.2019.03.008	HeLa	1
30879863	10.1016/j.bmc.2019.03.008	Histone deacetylase	1
30879863	10.1016/j.bmc.2019.03.008	Unchecked	1
30879863	10.1016/j.bmc.2019.03.008	PC-3	1
30879863	10.1016/j.bmc.2019.03.008	HT-29	1
30879863	10.1016/j.bmc.2019.03.008	K562	1
30879863	10.1016/j.bmc.2019.03.008	HEL	1
30879863	10.1016/j.bmc.2019.03.008	U-937	1
30879863	10.1016/j.bmc.2019.03.008	Histone deacetylase 1	1
30879863	10.1016/j.bmc.2019.03.008	Histone deacetylase 6	1
30879863	10.1016/j.bmc.2019.03.008	Histone deacetylase 8	1
30879863	10.1016/j.bmc.2019.03.008	Histone deacetylase 11	1

Data from ChEMBL 36 via Core Engine